1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one

C26H24Cl2F3N3O3 — CID 159035443

About 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one

1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one (PubChem CID 159035443) has the molecular formula C26H24Cl2F3N3O3 and a molecular weight of 554.40 g/mol. Its IUPAC name is 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one
• PubChem CID: 159035443
• Molecular Formula: C26H24Cl2F3N3O3
• Molecular Weight: 554.40 g/mol
• Exact Mass: 553.11
• IUPAC Name: 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one
• SMILES: CC(=O)CC1CCN(C(=O)c2cnc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1
• InChI: InChI=1S/C26H24Cl2F3N3O3/c1-13-8-17(26(29,30)31)10-18-14(2)12-34(22(13)18)25(37)20-21(27)19(11-32-23(20)28)24(36)33-6-4-16(5-7-33)9-15(3)35/h8,10-12,16H,4-7,9H2,1-3H3
• InChIKey: OJDDGJWEEHKUDT-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 72.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.40
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one?

The IUPAC name of 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one (CID 159035443) is 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one.

What is the SMILES notation for 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one?

The canonical SMILES for 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one is CC(=O)CC1CCN(C(=O)c2cnc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.

What is the InChIKey of 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one?

The InChIKey is OJDDGJWEEHKUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F3N3O3/c1-13-8-17(26(29,30)31)10-18-14(2)12-34(22(13)18)25(37)20-21(27)19(11-32-23(20)28)24(36)33-6-4-16(5-7-33)9-15(3)35/h8,10-12,16H,4-7,9H2,1-3H3.

What are the key properties of 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one?

1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one has a molecular weight of 554.40 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one is sourced from PubChem (CID 159035443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).